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BDBM50174694

E3L047471
Internal ID: BDB047471
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047471/BDB047471.sdf
Basic Properties
Compound ID
E3L047471
Internal ID
BDB047471
Molecular formula
C24H20FN7O4
Molecular weight
489.467000
Exact mass
489.156080
XLogP
4.1366
TPSA
132.4100
HBA / HBD
10 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
JGAIDCNKHFJDFV-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)Oc1ncnc(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)c1NC2
Aliases
BDBM50174694 (preferred) N-[5-[(8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]pyrimidin-2-yl]-3-fluorobenzamide (source_name) BDBM50174694 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50174694 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50174694 Open - 10.1016/j.bmcl.2005.08.098 PMID: 16198560
PubChem CID44405863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)Oc1ncnc(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)c1NC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047471/BDB047471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047471/BDB047471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047471/BDB047471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047471/BDB047471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047471/BDB047471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50174694 IC50 1100 nM Low DOI: 10.1016/j.bmcl.2005.08.098
PMID: 16198560 		1